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arXiv:2009.13601

Geometry of quantum hydrodynamics in theoretical chemistry

Michael S. Foskett

Published Sep 28, 2020• 1 citation
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Abstract

This thesis investigates geometric approaches to quantum hydrodynamics (QHD) in order to develop applications in theoretical quantum chemistry. Based upon the momentum map geometric structure of QHD and the associated Lie-Poisson and Euler-Poincaré equations, alternative geometric approaches to the classical limit in QHD are presented. These include a new regularised Lagrangian which allows for singular solutions called 'Bohmions' as well as a 'cold fluid' classical closure quantum mixed states. The momentum map approach to QHD is then applied to the nuclear dynamics in a chemistry model known as exact factorization. The geometric treatment extends existing approaches to include unitary electronic evolution in the frame of the nuclear flow, with the resulting dynamics carrying both Euler-Poincaré and Lie-Poisson structures. A new mixed quantum-classical model is then derived by considering a generalised factorisation ansatz at the level of the molecular density matrix. A new alternative geometric formulation of QHD is then constructed. Introducing a $\mathfrak{u}(1)$ connection as the new fundamental variable provides a new method for incorporating holonomy in QHD, which follows from its constant non-zero curvature. The fluid flow is no longer irrotational and carries a non-trivial circulation theorem, allowing for vortex filament solutions. Finally, non-Abelian connections are then considered in quantum mechanics. The dynamics of the spin vector in the Pauli equation allows for the introduction of an $\mathfrak{so}(3)$ connection whilst a more general $\mathfrak{u}(\mathscr{H})$ connection is introduced from the unitary evolution of a quantum system. This is used to provide a new geometric picture for the Berry connection and quantum geometric tensor, whilst relevant applications to quantum chemistry are then considered.

DOI
10.48550/arxiv.2009.13601

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This thesis investigates geometric approaches to quantum hydrodynamics (QHD) in order to develop applications in theoretical quantum chemistry. Based upon the momentum map geometric structure of QHD and the associated Lie-Poisson and Euler-Poincaré equations, alternative geometric approaches to the classical limit in QHD are presented. These include a new regularised Lagrangian which allows for singular solutions called 'Bohmions' as well as a 'cold fluid' classical closure quantum mixed states. The momentum map approach to QHD is then applied to the nuclear dynamics in a chemistry model known as exact factorization. The geometric treatment extends existing approaches to include unitary electronic evolution in the frame of the nuclear flow, with the resulting dynamics carrying both Euler-Poincaré and Lie-Poisson structures. A new mixed quantum-classical model is then derived by considering a generalised factorisation ansatz at the level of the molecular density matrix. A new alternative geometric formulation of QHD is then constructed. Introducing a u(1)\mathfrak{u}(1)u(1) connection as the new fundamental variable provides a new method for incorporating holonomy in QHD, which follows from its constant non-zero curvature. The fluid flow is no longer irrotational and carries a non-trivial circulation theorem, allowing for vortex filament solutions. Finally, non-Abelian connections are then considered in quantum mechanics. The dynamics of the spin vector in the Pauli equation allows for the introduction of an so(3)\mathfrak{so}(3)so(3) connection whilst a more general u(H)\mathfrak{u}(\mathscr{H})u(H) connection is introduced from the unitary evolution of a quantum system. This is used to provide a new geometric picture for the Berry connection and quantum geometric tensor, whilst relevant applications to quantum chemistry are then considered.
The Hamiltonian action of a Lie group on a symplectic manifold induces a momentum map generalizing Noether’s conserved quantity occurring in the case of a symmetry group. Then, when a Hamiltonian function can be written in terms of this momentum map, the Hamiltonian is called ‘collective’. Here, we derive collective Hamiltonians for a series of models in quantum molecular dynamics for which the Lie group is the composition of smooth invertible maps and unitary transformations. In this process, different fluid descriptions emerge from different factorization schemes for either the wavefunction or the density operator. After deriving this series of quantum fluid models, we regularize their Hamiltonians for finite ħ $\hbar $ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the ħ ≠ 0 ℏ≠0\hbar \ne 0ℏ=0 dynamics of the Lagrangian path can be derived as a finite-dimensional canonical Hamiltonian system for the evolution of singular solutions called ‘Bohmions’, which follow Bohmian trajectories in configuration space. For molecular dynamics models, application of the smoothing process to a new factorization of the density operator leads to a finite-dimensional Hamiltonian system for the interaction of multiple (nuclear) Bohmions and a sequence of electronic quantum states.
Geometric quantum hydrodynamics merges geometric hydrodynamics with quantum hydrodynamics to study the geometric properties of vortex structures in superfluid states of matter. Here the vortex line acts as the fundamental building block and is a topological defect of the fluid medium about which the otherwise irrotational fluid circulates. In this thesis, we show that except for the simplest fluid flows, a vortex line seeks to decompose localized regions of curvature into helical configurations. The simplest flow, known as the local induction approximation, is also an integrable one. Integrability makes the transfer of energy into helical modes impossible. In the following, we demonstrate that any arclength conserving correction to this approximation defines a non-Hamiltonian evolution of the vortex geometry, which is capable of supporting dissipative solitons and helical wavefronts. Quantum turbulence in ultracold vortex tangles relies on energy transfer between helical or Kelvin modes to decay. Thus, models of vortex lines beyond the lowest order integrable cases are vitally important to our mathematical description of free decay of turbulent tangles. To motivate the results of this thesis we connect our theory of vortex line dynamics to continuum fluid mechanics. The Navier-Stokes equations are a statement of momentum balance for a fluid whose response to shear stress is proportional to the fluid's velocity gradients. Building off of Onsager's rather obscure work in fluid turbulence, others have shown that solutions to Navier-Stokes limit to Euler evolutions of distributional velocity profiles for large Reynolds number. Using this as our context, we show that the Euler equation can be transformed, in an inverse Madelung sense, to the Gross-Pitaevskii equation associated with the mean-field quantum dynamics of a dilute Bose gas. This theory predicts that an irrotational fluid is capable of circulating around regions of density depletion known as vortex lines. Furthermore, if a vortex line is used as the ansatz for the Gross-Pitaevskii equation then it is possible to show that the Biot-Savart integral over the vortex source results. This connection between the vortex line geometry and the induced velocity field provides the basis for the application of geometric quantum hydrodynamics to Bose-Einstein condensates. If the Biot-Savart integral is the basis of geometric quantum hydrodynamics, then Hasimoto's transformation is the structure built on top. The fundamental theorem of space curves states that up to rotations and translations, a curve is defined by its curvature and torsion. Through the Hasimoto transformation, it is possible to map flows defined by the Biot-Savart integral to scalar partial differential equations evolving the curvature and torsion of a vortex line. In this thesis, we conduct an asymptotic expansion of the Biot-Savart integral and apply the Hasimoto transformation to show that vortex lines prefer to relax curved abnormalities through the excitation of helical waves along the vortex. Thus, our…
Quantum hydrodynamics described by Madelung equations is analyzed in the framework of symplectic geometry i.e. in covariant phase space approach to geometric field theory. The pre-symplectic manifolds providing the phase spaces describing the Hamiltonian dynamics of quantum fluid are constructed from the set of all solutions of Madelung equations and their corresponding Lagrangian densities. The Madelung equations under consideration are the Madelung equations associated to Schroedinger equations (in the nonrelativistic case) and Madelung equations associated to Klein–Gordon equations (in the relativistic case). The cases where the coupling with electromagnetic fields is present are also considered here. Our symplectic formulation is different from that of [M. Spera, Moment map and gauge geometric aspects of the Schrodinger and Pauli equations, Int. J. Geom. Methods Mod. Phys. 13 (2016) 1–36] in the choice of fundamental fields or variables. Here we regard density function [Formula: see text] and phase function [Formula: see text] not as canonical pair but as the fundamental fields of the theory. The Hamiltonian vector fields corresponding to an observable are obtained from the Hamiltonian equation generated by the observable. The Poisson bracket of two observables then is determined by the Hamiltonian vector fields associated to each observable. In general, the Poisson bracket of two observables is not unique due to the fact that every observable has more than one corresponding Hamiltonian vector field. It is pointed out that the Poisson bracket has a unique value over a certain subset of the set of all observables defined on the pre-symplectic manifold of the Madelung equation under consideration.
The symmetry properties of quantum variational principles are considered. Euler-Poincaré reduction theory is applied to the Dirac-Frenkel variational principle for Schrödinger's dynamics producing new variational principles for the different pictures of quantum mechanics (Schrödinger's, Heisenberg's and Dirac's) as well as for the Wigner-Moyal formulation. In addition, new variational principles for mixed states dynamics have been formulated. The already known geometric characterization of quantum mechanics on the complex projective space is shown to emerge naturally from the Euler-Poincaré variational principle. Semidirect-product structures are seen to produce new variational principles for Dirac's picture. \n \nOn the other hand, the variational and Hamiltonian approach to Ehrenfest expectation values dynamics is proposed. In the Lagrangian framework, the quantum variational principle for Schrödinger's dynamics is extended to account for both classical and quantum degrees of freedom. First, it is shown that the mean field model of any quantum mechanical system can be derived from a classical-quantum Euler-Poincaré Lagrangian on the direct sum Lie algebra of the Heisenberg and unitary groups. Then, the semidirect-product structure (named Ehrenfest group), is constructed using the displacement operator from the theory of coherent quantum states ( the unitary action of the Heisenberg group on the space of wavefunctions). New classical-quantum equations for Ehrenfest's expectation values dynamics are derived redefining the mean-field model Euler-Poincaré Lagrangian on the Lie algebra of the Ehrenfest group. In the Hamiltonian framework, first expectation values of the canonical observables are shown to be equivariant momentum maps for the unitary action of the Heisenberg group on quantum states. Then, the Hamiltonian structure for Ehrenfest's dynamics is shown to be Lie-Poisson for the Ehrenfest group. The variational formulation is then given a corresponding Hamiltonian structure. The classical-quantum Ehrenfest dynamics equations produce classical and quantum dynamics as special limit cases. \n \nIn the particular case of Gaussian states, expectation values couple to second order moments, so that GS are completely characterized by first and second moments. When the total energy is computed with respect to a Gaussian state, higher moments can be expressed in terms of the first two, so that the moment hierarchy closes for Gaussian states. Second moments are shown to be equivariant momentum maps for the action of the symplectic group on the space of Wigner functions. Eventually, Gaussian states are shown to possess a Lie-Poisson structure on the Jacobi group. This structure produces an energy-conserving variant of a class of Gaussian moment models that have appeared in the chemical physics literature.
The quantum hydrodynamic approach is based on the de Broglie-Bohm formulation of quantum mechanics. The resulting fluid-like equations of motion describe the flow of probability and an accurate solution to these equations is equivalent to solving the time-dependent Schroedinger equation. Furthermore, the hydrodynamic approach provides new insight into the mechanisms as well as an alternative computational approach for treating tunneling phenomena. New concepts include well-defined 'quantum trajectories', 'quantum potential', and 'quantum force' all of which have classical analogues. The quantum potential and its associated force give rise to all quantum mechanical effects such as zero point energy, tunneling, and interference. A new numerical approach called the Iterative Finite Difference Method (IFDM) will be discussed. The IFDM is used to solve the set of non-linear coupled hydrodynamic equations. It is 2nd-order accurate in both space and time and exhibits exponential convergence with respect to the iteration count. The stability and computational efficiency of the IFDM is significantly improved by using a 'smart' Eulerian grid which has the same computational advantages as a Lagrangian or Arbitrary Lagrangian Eulerian (ALE) grid. The IFDM is also capable of treating anharmonic potentials. Example calculations using the IFDM will be presented which include: a one-dimensional Gaussian wave packet tunneling through an Eckart barrier, a one-dimensional bound-state Morse oscillator, and a two-dimensional (2D) model collinear reaction using an anharmonic potential energy surface. Approximate treatments of the quantum hydrodynamic equations will also be discussed which could allow scaling of the calculations to hundreds of degrees of freedom which is important for treating tunneling phenomena in condensed phase systems.
This paper presents the geometric setting of quantum variational principles and extends it to comprise the interaction between classical and quantum degrees of freedom. Euler-Poincaré reduction theory is applied to the Schrödinger, Heisenberg, and Wigner-Moyal dynamics of pure states. This construction leads to new variational principles for the description of mixed quantum states. The corresponding momentum map properties are presented as they arise from the underlying unitary symmetries. Finally, certain semidirect-product group structures are shown to produce new variational principles for Dirac’s interaction picture and the equations of hybrid classical-quantum dynamics.